(E)-4-(4-amino-2-fluorobut-2-enyloxy)-N-cyclohexylbenzamide

ID: ALA2029546

Chembl Id: CHEMBL2029546

PubChem CID: 42623269

Max Phase: Preclinical

Molecular Formula: C17H23FN2O2

Molecular Weight: 306.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC/C=C(/F)COc1ccc(C(=O)NC2CCCCC2)cc1

Standard InChI:  InChI=1S/C17H23FN2O2/c18-14(10-11-19)12-22-16-8-6-13(7-9-16)17(21)20-15-4-2-1-3-5-15/h6-10,15H,1-5,11-12,19H2,(H,20,21)/b14-10+

Standard InChI Key:  XVWFLTZRHVOLDH-GXDHUFHOSA-N

Alternative Forms

1. Parent:

   

   ALA2029546

   4-[(E)-4-amino-2-fluorobut-2-enoxy]-N-cyclohexylbenzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 306.38

Molecular Weight (Monoisotopic): 306.1744

AlogP: 2.94

#Rotatable Bonds: 6

Polar Surface Area: 64.35

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.56

CX LogP: 2.19

CX LogD: 0.08

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -0.78

References

1. Foot JS, Deodhar M, Turner CI, Yin P, van Dam EM, Silva DG, Olivieri A, Holt A, McDonald IA..  (2012)  The discovery and development of selective 3-fluoro-4-aryloxyallylamine inhibitors of the amine oxidase activity of semicarbazide-sensitive amine oxidase/vascular adhesion protein-1 (SSAO/VAP-1).,  22  (12): [PMID:22595173] [10.1016/j.bmcl.2012.04.111]

Source

Source(1):

• Scientific Literature